2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C10H16N4O3S — CID 43385475

IUPAC2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-5-9(6(2)14-13-5)12-8(15)4-18-3-7(11)10(16)17/h7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyYDBYPQSKEXCCDV-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.11
Rot. Bonds6

About 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385475) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385475
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1n[nH]c(C)c1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-5-9(6(2)14-13-5)12-8(15)4-18-3-7(11)10(16)17/h7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyYDBYPQSKEXCCDV-UHFFFAOYSA-N
XLogP0.11
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43385475) is 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is Cc1n[nH]c(C)c1NC(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is YDBYPQSKEXCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-5-9(6(2)14-13-5)12-8(15)4-18-3-7(11)10(16)17/h7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).